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BDBM50530347

E3L059531
Internal ID: BDB059531
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB059531/BDB059531.sdf
Basic Properties
Compound ID
E3L059531
Internal ID
BDB059531
Molecular formula
C13H12ClN3O2S
Molecular weight
309.778000
Exact mass
309.033875
XLogP
3.3587
TPSA
75.1100
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
20 / 2
Activity summary
EC50 unknown 20000.00000000 nM
4 activity record(s) imported
InChIKey
HPEGNYGHOQOEET-UHFFFAOYSA-N
SMILES
Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1
Aliases
BDBM50530347 (preferred) 2-[4-Chloro-6-(3-methylanilino)pyrimidin-2-yl]sulfanylacetic acid (source_name) BDBM50530347 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50530347 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50530347 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50530347 Open - 10.1021/acs.jmedchem.8b01848 PMID: 30702885
PubChem CID155539254 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059531/BDB059531.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059531/BDB059531.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059531/BDB059531.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059531/BDB059531.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059531/BDB059531.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50530347 EC50 20000 nM Low DOI: 10.1021/acs.jmedchem.8b01848
PMID: 30702885 		2 source records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50530347 EC50 28000 nM Low DOI: 10.1021/acs.jmedchem.8b01848
PMID: 30702885 		2 source records